2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

C32H31N3O — CID 59572955

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESCc1cc2cccnc2c2c1Oc1c(C)cc3cccnc3c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C32H31N3O/c1-18-16-24(32(5,6)7)17-19(2)27(18)35-28-25-22(10-8-12-33-25)14-20(3)30(28)36-31-21(4)15-23-11-9-13-34-26(23)29(31)35/h8-17H,1-7H3
InChIKeyHEWBSEWHYVZNHG-UHFFFAOYSA-N
MW473.62 g/mol
LogP8.89
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene

2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (PubChem CID 59572955) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
PubChem CID59572955
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
SMILESCc1cc2cccnc2c2c1Oc1c(C)cc3cccnc3c1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C32H31N3O/c1-18-16-24(32(5,6)7)17-19(2)27(18)35-28-25-22(10-8-12-33-25)14-20(3)30(28)36-31-21(4)15-23-11-9-13-34-26(23)29(31)35/h8-17H,1-7H3
InChIKeyHEWBSEWHYVZNHG-UHFFFAOYSA-N
XLogP8.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene (CID 59572955) is 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is Cc1cc2cccnc2c2c1Oc1c(C)cc3cccnc3c1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
The InChIKey is HEWBSEWHYVZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O/c1-18-16-24(32(5,6)7)17-19(2)27(18)35-28-25-22(10-8-12-33-25)14-20(3)30(28)36-31-21(4)15-23-11-9-13-34-26(23)29(31)35/h8-17H,1-7H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene?
2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene has a molecular weight of 473.62 g/mol, XLogP of 8.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-11,15-dimethyl-13-oxa-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene is sourced from PubChem (CID 59572955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).